ContaminantDB: Showing structure for CHEM009624: Thiophene-3-ol, 2,4-dimethyl-

86364
  -OEChem-10091917093D

16 16  0     0  0  0  0  0  0999 V2000
    0.8518    1.7488    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -2.0191    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.1551   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.6736   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.0641   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    1.4945    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -0.3571    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4129    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.3405    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -0.9736   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.9696    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    0.4570   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -1.0233    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -1.0290   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.4047   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -2.3751    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
16 0.45
2 -0.51
3 -0.18
4 0.06
5 -0.14
6 -0.11
7 0.18
8 0.18
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
5 1 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001515C00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7195

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17536047570725779916
16714656 1 18410577271054627222
18185500 45 18267303131927530021
21040471 1 18050286161149247393
23552423 10 17973454208635323230
2748010 2 18409725175144580357
29004967 10 18409453565781153457
5084963 1 18202563981662616016

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
2.81
1.81
0.62
0.12
0.13
0
-0.47
0
-0.17
0
-0.01
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.455

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009624: Thiophene-3-ol, 2,4-dimethyl-

Structure for CHEM009624: Thiophene-3-ol, 2,4-dimethyl-